MgTiBiO5

High-Entropy Materials HEA

MP-ID: mp-1043725 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

MgTiBiO5

MP-ID

mp-1043725

Elements

Sites

Density

5.2067

g/cm³

Volume

460.71

Å³

Cell a

10.8522

Cell b

5.3720

Cell c

8.4382

α Angle

69.48

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.86	6.3884	32.6	(1,0,1)
16.34	5.4261	18.7	(2,0,0)
17.63	5.0311	100.0	(0,1,0)
19.11	4.6436	27.3	(1,1,1)
19.85	4.4732	49.3	(2,0,1)
22.50	3.9514	3.3	(0,0,2)
23.85	3.7307	23.8	(2,1,1)
23.97	3.7129	39.0	(1,0,2)
24.12	3.6893	4.2	(2,1,0)
24.67	3.6089	77.8	(1,1,2)
27.93	3.1942	1.7	(2,0,2)
29.23	3.0554	87.0	(2,1,-1)
30.22	2.9578	1.3	(3,1,1)
33.02	2.7131	20.1	(4,0,0)
33.39	2.6839	4.1	(0,1,-2)
33.43	2.6802	15.0	(1,1,3)
33.59	2.6682	26.4	(3,0,2)
34.11	2.6288	34.7	(3,1,2)
34.42	2.6059	19.7	(1,2,1)
34.42	2.6054	6.5	(1,1,-2)
34.97	2.5660	5.6	(4,0,1)
35.05	2.5599	19.6	(1,0,3)
35.69	2.5156	7.3	(0,2,0)
35.93	2.4998	12.6	(1,2,2)

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Energy Properties

Formation Energy/atom

-2.58143

eV/atom

Energy/atom

-7.35090

eV/atom

Energy above Hull

0.0689

eV/atom

Uncorrected Energy

-6.9215

eV/atom

Volume/atom

14.40

Å³

c/a Ratio

0.7776

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

0.0654

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.465%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8979

smaller = more stable mixing

VEC

3.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-62.795

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkaf aaadzsqg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043725

Reference Citation

The crystal structure and related material properties of MgTiBiO5 were obtained from the Materials Project database (MP-ID: mp-1043725, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_MgTiBiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.85218700
_cell_length_b   5.37198600
_cell_length_c   8.43820771
_cell_angle_alpha   69.47877042
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiBiO5
_chemical_formula_sum   'Mg4 Ti4 Bi4 O20'
_cell_volume   460.71227107
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.09029700  0.53870300  0.83206100  1.0
  Mg  Mg1  1  0.90970300  0.46129700  0.16793900  1.0
  Mg  Mg2  1  0.59029700  0.46129700  0.66793900  1.0
  Mg  Mg3  1  0.40970300  0.53870300  0.33206100  1.0
  Ti  Ti4  1  0.37867000  0.14654500  0.04755000  1.0
  Ti  Ti5  1  0.62133000  0.85345500  0.95245000  1.0
  Ti  Ti6  1  0.87867000  0.85345500  0.45245000  1.0
  Ti  Ti7  1  0.12133000  0.14654500  0.54755000  1.0
  Bi  Bi8  1  0.89553500  0.04114900  0.84120000  1.0
  Bi  Bi9  1  0.10446500  0.95885100  0.15880000  1.0
  Bi  Bi10  1  0.60446500  0.04114900  0.34120000  1.0
  Bi  Bi11  1  0.39553500  0.95885100  0.65880000  1.0
  O  O12  1  0.95797400  0.84406500  0.65519400  1.0
  O  O13  1  0.04638100  0.31221100  0.68105500  1.0
  O  O14  1  0.80190800  0.17613600  0.32591300  1.0
  O  O15  1  0.46526100  0.74960400  0.49367900  1.0
  O  O16  1  0.72798200  0.69484500  0.51560300  1.0
  O  O17  1  0.77201800  0.69484500  0.01560300  1.0
  O  O18  1  0.45361900  0.31221100  0.18105500  1.0
  O  O19  1  0.54638100  0.68778900  0.81894500  1.0
  O  O20  1  0.53473900  0.25039600  0.50632100  1.0
  O  O21  1  0.45797400  0.15593500  0.84480600  1.0
  O  O22  1  0.27201800  0.30515500  0.48439700  1.0
  O  O23  1  0.04202600  0.15593500  0.34480600  1.0
  O  O24  1  0.54202600  0.84406500  0.15519400  1.0
  O  O25  1  0.22798200  0.30515500  0.98439700  1.0
  O  O26  1  0.96526100  0.25039600  0.00632100  1.0
  O  O27  1  0.03473900  0.74960400  0.99367900  1.0
  O  O28  1  0.19809200  0.82386400  0.67408700  1.0
  O  O29  1  0.95361900  0.68778900  0.31894500  1.0
  O  O30  1  0.30190800  0.82386400  0.17408700  1.0
  O  O31  1  0.69809200  0.17613600  0.82591300  1.0

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